3-methyl-1-[4-(4-methylphenyl)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 784744
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1ccc(c2ccc(cc2)C)cc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)NC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C22H27N3O2/c1-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23-22(27)24(2)15-16-25-14-4-3-5-21(25)26/h6-13H,3-5,14-16H2,1-2H3,(H,23,27)
• InChIKey: KZMJVIWIBKFZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-(4-methylphenyl)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-methyl-1-[4-(4-methylphenyl)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N-methyl-N'-(4'-methylbiphenyl-4-yl)-N-[2-(2-oxopiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.414172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.40252
• LogD (pH = 7.4): 3.4025197
• Log P: 3.40252
• 摩尔折射率: 109.3551 cm^3
• 极化性: 42.438118 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5